3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one

C13H17FO2 — CID 103344079

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO2/c1-9-7-13(14)4-3-11(9)8-12(5-6-15)10(2)16/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyMDZTXKBKHZMOLR-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.26
Rot. Bonds5

About 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one

3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one (PubChem CID 103344079) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
PubChem CID103344079
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
SMILESCC(=O)C(CCO)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO2/c1-9-7-13(14)4-3-11(9)8-12(5-6-15)10(2)16/h3-4,7,12,15H,5-6,8H2,1-2H3
InChIKeyMDZTXKBKHZMOLR-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343950
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
CID 114346459
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
2-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 115649532
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
3-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
4-(4-fluoro-2-methylphenyl)butan-1-ol
CID 54363918
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
5-chloro-3-[(2-methylphenyl)methyl]pentan-2-one
CID 103344201

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one (CID 103344079) is 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one is CC(=O)C(CCO)Cc1ccc(F)cc1C.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one?
The InChIKey is MDZTXKBKHZMOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9-7-13(14)4-3-11(9)8-12(5-6-15)10(2)16/h3-4,7,12,15H,5-6,8H2,1-2H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one?
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one has a molecular weight of 224.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one is sourced from PubChem (CID 103344079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).